TY - JOUR
T1 - A theoretical probe into the effects of material and operational variables on water purification with zeolite membranes
AU - Mousavi Khadem, Seyed Soroush
AU - Mashhadzadeh, Amin Hamed
AU - Habibzadeh, Sajjad
AU - Munir, Muhammad Tajammal
AU - Lima, Eder C.
AU - Saeb, Mohammad Reza
N1 - Funding Information:
The authors thank the Foundation for Research Support of the State of Rio Grande do Sul ( FAPERGS ) and National Council for Scientific and Technological Development ( CNPq , Brazil) for financial support and sponsorship.
Publisher Copyright:
© 2021 Elsevier Inc.
PY - 2021/6
Y1 - 2021/6
N2 - Simulation of the effects of Si/Al ratio (material variable) and pressure (operational variable) on water purification with zeolite membranes was discussed. LTA, FAU, and MFI zeolitic structures, respectively having low (1.5), medium (5.6), and high (15) Si/Al ratio were created in Packmol software followed by determining their parameters in LAMMPS varying pressure (12, 24, 36, and 48 MPa). Lenard-Jones interactions were considered applying Tersoff hybrid force field with water modeling based on TIP3P and CHARMM force field. Typical pollutants representing different electronegativity (2.19 for Pb2+ and 1.88 for Co2+) along with chlorine ions (Cl−) were subjected to dynamic simulation for 0.5 ns of equilibrium. Water and ions flux passing the membranes both increase upon pressure rise, particularly at a low Si/Al ratio. Moreover, van der Waals, mean square displacement (MSD), and ion density were captured. Graphical illustrations unveiled dominant mechanisms by VMD software. MFI membrane with rejection above 80% was the bests membrane. The LTA membrane's water flux was the highest, with ca. 3000 ns−1 passing water molecules. van der Waals patterns suggest heavy metal ions trapped in zeolite and their accumulation and agglomeration behind the membrane.
AB - Simulation of the effects of Si/Al ratio (material variable) and pressure (operational variable) on water purification with zeolite membranes was discussed. LTA, FAU, and MFI zeolitic structures, respectively having low (1.5), medium (5.6), and high (15) Si/Al ratio were created in Packmol software followed by determining their parameters in LAMMPS varying pressure (12, 24, 36, and 48 MPa). Lenard-Jones interactions were considered applying Tersoff hybrid force field with water modeling based on TIP3P and CHARMM force field. Typical pollutants representing different electronegativity (2.19 for Pb2+ and 1.88 for Co2+) along with chlorine ions (Cl−) were subjected to dynamic simulation for 0.5 ns of equilibrium. Water and ions flux passing the membranes both increase upon pressure rise, particularly at a low Si/Al ratio. Moreover, van der Waals, mean square displacement (MSD), and ion density were captured. Graphical illustrations unveiled dominant mechanisms by VMD software. MFI membrane with rejection above 80% was the bests membrane. The LTA membrane's water flux was the highest, with ca. 3000 ns−1 passing water molecules. van der Waals patterns suggest heavy metal ions trapped in zeolite and their accumulation and agglomeration behind the membrane.
KW - Heavy metal
KW - Landfill chelate
KW - Membranes
KW - Molecular dynamics simulation
KW - Wastewater
KW - Zeolite
UR - http://www.scopus.com/inward/record.url?scp=85104079606&partnerID=8YFLogxK
U2 - 10.1016/j.micromeso.2021.111070
DO - 10.1016/j.micromeso.2021.111070
M3 - Article
AN - SCOPUS:85104079606
SN - 1387-1811
VL - 320
SP - 1
EP - 11
JO - Microporous and Mesoporous Materials
JF - Microporous and Mesoporous Materials
M1 - 111070
ER -